| PUBCHEM ID |
76968681
|
| UNII |
529F03B4U7
|
| Preferred Term |
N-((S)-1-((4S,6S)-4-BENZYL-2-OXO-1,3-OXAZINAN-6-YL)-2-PHENYLETHYL)-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
|
| CAS |
|
| INCHIKEY |
XAMVJQYRFDXGPR-GSDHBNRESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1cccc(C)c1OCC(N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)N1)OC1=O)=O
|
| Total Surface Area |
374,76
|
| Relative PSA |
0,18412
|
| TPSA |
76,66
|
| cLogS |
-5,991
|
| MW |
472,583
|
| cLogP |
4,6187
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-11,172
|
| DrugScore |
0,120142980481265
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5285
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3771
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2836
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5992
|
| Carcinogenicity (Three-class) |
Non-required
|
